2-ethylsulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylic acid

C14H16N2O2S — CID 82220040

IUPAC2-ethylsulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCCSC1=NC(c2ccccc2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C14H16N2O2S/c1-3-19-14-15-9(2)11(13(17)18)12(16-14)10-7-5-4-6-8-10/h4-8,12H,3H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyCVYRWLGAOVRQIU-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.80
Rot. Bonds3

About 2-ethylsulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylic acid

2-ethylsulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 82220040) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-ethylsulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylic acid
PubChem CID82220040
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-ethylsulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCCSC1=NC(c2ccccc2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C14H16N2O2S/c1-3-19-14-15-9(2)11(13(17)18)12(16-14)10-7-5-4-6-8-10/h4-8,12H,3H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyCVYRWLGAOVRQIU-UHFFFAOYSA-N
XLogP2.80
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
CID 3514604
6-methyl-4-(4-methylphenyl)-2-prop-2-enylsulfanyl-1,4-dihydropyrimidine-5-carboxylic acid
CID 82220047
3-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
CID 4287157
ethyl 2-(3-ethoxy-3-oxopropyl)sulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 14397949
methyl 2-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetate
CID 4239381
(4R)-2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 7405579
2-[(4-bromophenyl)methylsulfanyl]-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 3127323
4-(3-chlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid
CID 19769608
ethyl (4R)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 124524439
(4R)-6-methyl-2-methylsulfanyl-N,4-diphenyl-1,4-dihydropyrimidine-5-carboxamide
CID 40640102
ethyl 4-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 139230181
4-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid
CID 19769554

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylic acid?
The IUPAC name of 2-ethylsulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylic acid (CID 82220040) is 2-ethylsulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-ethylsulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylic acid?
The canonical SMILES for 2-ethylsulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylic acid is CCSC1=NC(c2ccccc2)C(C(=O)O)=C(C)N1.
What is the InChIKey of 2-ethylsulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylic acid?
The InChIKey is CVYRWLGAOVRQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-3-19-14-15-9(2)11(13(17)18)12(16-14)10-7-5-4-6-8-10/h4-8,12H,3H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-ethylsulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylic acid?
2-ethylsulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 276.36 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 82220040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).